2-[2-[4-[[5-(4-bromophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]anilino]-2-oxoethoxy]-N-butylacetamide

C30H32BrN5O5S — CID 130323433

About 2-[2-[4-[[5-(4-bromophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]anilino]-2-oxoethoxy]-N-butylacetamide

2-[2-[4-[[5-(4-bromophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]anilino]-2-oxoethoxy]-N-butylacetamide (PubChem CID 130323433) has the molecular formula C30H32BrN5O5S and a molecular weight of 654.59 g/mol. Its IUPAC name is 2-[2-[4-[[5-(4-bromophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]anilino]-2-oxoethoxy]-N-butylacetamide.

Molecular Properties

• Compound Name: 2-[2-[4-[[5-(4-bromophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]anilino]-2-oxoethoxy]-N-butylacetamide
• PubChem CID: 130323433
• Molecular Formula: C30H32BrN5O5S
• Molecular Weight: 654.59 g/mol
• Exact Mass: 653.13
• IUPAC Name: 2-[2-[4-[[5-(4-bromophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]anilino]-2-oxoethoxy]-N-butylacetamide
• SMILES: CCCCNC(=O)COCC(=O)Nc1ccc(Cc2cc(-c3ccc(Br)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
• InChI: InChI=1S/C30H32BrN5O5S/c1-2-3-16-33-29(37)19-41-20-30(38)34-24-10-4-21(5-11-24)17-25-18-28(22-6-8-23(31)9-7-22)36(35-25)26-12-14-27(15-13-26)42(32,39)40/h4-15,18H,2-3,16-17,19-20H2,1H3,(H,33,37)(H,34,38)(H2,32,39,40)
• InChIKey: UYYZSEZNWMQKEY-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 145.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.59
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[5-(4-bromophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]anilino]-2-oxoethoxy]-N-butylacetamide?

The IUPAC name of 2-[2-[4-[[5-(4-bromophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]anilino]-2-oxoethoxy]-N-butylacetamide (CID 130323433) is 2-[2-[4-[[5-(4-bromophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]anilino]-2-oxoethoxy]-N-butylacetamide.

What is the SMILES notation for 2-[2-[4-[[5-(4-bromophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]anilino]-2-oxoethoxy]-N-butylacetamide?

The canonical SMILES for 2-[2-[4-[[5-(4-bromophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]anilino]-2-oxoethoxy]-N-butylacetamide is CCCCNC(=O)COCC(=O)Nc1ccc(Cc2cc(-c3ccc(Br)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1.

What is the InChIKey of 2-[2-[4-[[5-(4-bromophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]anilino]-2-oxoethoxy]-N-butylacetamide?

The InChIKey is UYYZSEZNWMQKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrN5O5S/c1-2-3-16-33-29(37)19-41-20-30(38)34-24-10-4-21(5-11-24)17-25-18-28(22-6-8-23(31)9-7-22)36(35-25)26-12-14-27(15-13-26)42(32,39)40/h4-15,18H,2-3,16-17,19-20H2,1H3,(H,33,37)(H,34,38)(H2,32,39,40).

What are the key properties of 2-[2-[4-[[5-(4-bromophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]anilino]-2-oxoethoxy]-N-butylacetamide?

2-[2-[4-[[5-(4-bromophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]anilino]-2-oxoethoxy]-N-butylacetamide has a molecular weight of 654.59 g/mol, XLogP of 4.41, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[[5-(4-bromophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]anilino]-2-oxoethoxy]-N-butylacetamide is sourced from PubChem (CID 130323433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).